logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC01152841

 MMsINC code: MMs00673031
Type: Neutral
Formula: C19H15NO4S
SMILES:   S1\C(=C\c2ccc(cc2)-c2ccccc2)\C(=O)N(CC(OC)=O)C1=O
InChI:   InChI=1/C19H15NO4S/c1-24-17(21)12-20-18(22)16(25-19(20)23)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-11H,12H2,1H3/b16-11-

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=86.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.398 g/mol  logS: -5.81922  SlogP: 3.5629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271642  Sterimol/B1: 2.33195  Sterimol/B2: 4.11717  Sterimol/B3: 4.70275
  Sterimol/B4: 4.88141  Sterimol/L: 20.5318 
 
 Surface and Volume Properties
  Accessible surface: 601.245  Positive charged surface: 312.871  Negative charged surface: 277.269  Volume: 317.25
  Hydrophobic surface: 447.107  Hydrophilic surface: 154.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.